4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide

About 4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide

4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide (PubChem CID 146810050) has the molecular formula C26H27ClFN3O2 and a molecular weight of 467.97 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name	4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide
PubChem CID	146810050
Molecular Formula	C26H27ClFN3O2
Molecular Weight	467.97 g/mol
Exact Mass	467.18
IUPAC Name	4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide
SMILES	CN(Cc1cccnc1F)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccc(Cl)nc3)C2)cc1
InChI	InChI=1S/C26H27ClFN3O2/c1-31(16-22-3-2-12-29-25(22)28)26(33)19-7-4-17(5-8-19)13-18-6-9-20(14-18)24(32)21-10-11-23(27)30-15-21/h2-5,7-8,10-12,15,18,20,24,32H,6,9,13-14,16H2,1H3/t18-,20-,24-/m0/s1
InChIKey	RZWMLXHXFKSUBS-WXVUKLJWSA-N
XLogP	5.23
TPSA	66.32 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.97
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide?

The IUPAC name of 4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide (CID 146810050) is 4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide.

What is the SMILES notation for 4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide?

The canonical SMILES for 4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide is CN(Cc1cccnc1F)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccc(Cl)nc3)C2)cc1.

What is the InChIKey of 4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide?

The InChIKey is RZWMLXHXFKSUBS-WXVUKLJWSA-N. The full InChI is InChI=1S/C26H27ClFN3O2/c1-31(16-22-3-2-12-29-25(22)28)26(33)19-7-4-17(5-8-19)13-18-6-9-20(14-18)24(32)21-10-11-23(27)30-15-21/h2-5,7-8,10-12,15,18,20,24,32H,6,9,13-14,16H2,1H3/t18-,20-,24-/m0/s1.

What are the key properties of 4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide?

4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide has a molecular weight of 467.97 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide is sourced from PubChem (CID 146810050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).